return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for NHF2 (difluoramine)

using model chemistry: MP2=FULL/aug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2=FULL/aug-cc-pVDZ
 hartrees
Energy at 0K-254.385253
Energy at 298.15K-254.387680
HF Energy-253.781890
Nuclear repulsion energy75.355250
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at MP2=FULL/aug-cc-pVDZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A' 3409 3304 2.93      
2 A' 1342 1301 48.98      
3 A' 977 946 25.88      
4 A' 493 478 1.68      
5 A" 1461 1416 26.67      
6 A" 893 865 147.97      

Unscaled Zero Point Vibrational Energy (zpe) 4286.7 cm-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 4154.7 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at MP2=FULL/aug-cc-pVDZ
ABC
1.74305 0.35711 0.30583

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/aug-cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.038 0.597 0.000
H2 -0.958 0.867 0.000
F3 0.038 -0.280 1.104
F4 0.038 -0.280 -1.104

Atom - Atom Distances (Å)
  N1 H2 F3 F4
N11.03201.41011.4101
H21.03201.87801.8780
F31.41011.87802.2084
F41.41011.87802.2084

picture of difluoramine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 N1 F3 99.367 H2 N1 F4 99.367
F3 N1 F4 103.082
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability